(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PD5
File name: alatis_output_compound.sdf
|
Formula: C22F3H20N7O1 Compound mass: 455.43490000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.36
- Compound probability: 0.12
List of identified carbohydrate fragments:
-
C3H7N1
Fragment probability: 0.36
Fragment mass: 57.0941
Fragment main chain atoms: [1, 12, 2]
Fragment all atoms: [1, 34, 35, 36, 12, 49, 32, 2, 37, 38, 39]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PD5 | 3EL8 3QLF |
| 0J9 | 4GKH 4K11 |
| BK2 | 3I7C |
| PP1 | 5FM3 4FEV 1QCF 2IVV 5FM2 |
| PP2 | 4FEW 1QPE 3GEQ 3SXS 2ZV9 |
Citation:
- Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y
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- The Open Babel software package is used in the CTPIC source codes.